scholarly journals Crystal structures of 4-bromo-2-formyl-1-tosyl-1H-pyrrole, (E)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1H-pyrrole and 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one

2021 ◽  
Vol 77 (4) ◽  
pp. 341-345
Author(s):  
Christopher J. Kingsbury ◽  
Harry C. Sample ◽  
Mathias O. Senge
Keyword(s):  
Small Molecules ◽  
Crystal Structures ◽  
Standard Resolution

The crystal structures of three intermediate compounds in the synthesis of 8-bromo-2,3,4,5-tetrahydro-1,3,3-trimethyldipyrrin are reported; 4-bromo-2-formyl-1-tosyl-1H-pyrrole, C12H10BrNO3S, (E)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1H-pyrrole, C13H11BrN2O4S, and 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one, C19H23BrN2O5S. The compounds show multitudinous intermolecular C—H...O interactions, with bond distances and angle consistent in the series and within expectations, as well as varied packing types. The merits of collecting data beyond the standard resolution usually reported for small molecules are discussed.

scholarly journals Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules

2018 ◽  
Vol 9 (9) ◽  
pp. 929-934 ◽  
Author(s):  
Jian Zhu ◽  
Jing Dong ◽  
Laurent Batiste ◽  
Andrea Unzue ◽  
Aymeric Dolbois ◽  
...  
Keyword(s):  
Small Molecules ◽  
Crystal Structures ◽  
Binding Motifs

What are preferred water–aromatic interactions in proteins and crystal structures of small molecules?

2014 ◽  
Vol 16 (43) ◽  
pp. 23549-23553 ◽  
Author(s):  
Goran V. Janjić ◽  
Saša N. Malkov ◽  
Miodrag V. Živković ◽  
Snežana D. Zarić
Keyword(s):  
Small Molecules ◽  
Crystal Structures ◽  
Water Molecules ◽  
Aromatic Rings ◽  
Aromatic Interactions

The distribution of water molecules around aromatic rings in proteins and crystal structures shows the largest number of the weakest interactions.

SIR2000-N, a program for large and small crystal structures

2001 ◽  
Vol 34 (4) ◽  
pp. 523-526 ◽  
Author(s):  
Maria Cristina Burla ◽  
Mercedes Camalli ◽  
Benedetta Carrozzini ◽  
Giovanni Luca Cascarano ◽  
Carmelo Giacovazzo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Crystal Structures ◽  
Acta Cryst ◽  
Small Crystal ◽  
Data Resolution

The programSIR2000[Burlaet al.(2000).Acta Cryst.A56, 451–457] was designed for theab initiosolution of macromolecular crystal structures, provided that the data resolution is no lower than 1.2 Å. As the phasing procedure ofSIR2000is rather time consuming, modifications have been introduced to improve its efficiency and to make it additionally suitable for small molecules (new versionSIR2000-N). The role of the tangent refinement in modern phasing procedures is enlightened.

Composite host lattices of 4,4′-sulfonyldibenzoate water/boric acid in two tetrapropylammonium inclusion compounds

2018 ◽  
Vol 74 (9) ◽  
pp. 1026-1031
Author(s):  
Xiangxiang Wu ◽  
Huahui Zeng ◽  
Yunxia Yang
Keyword(s):  
Boric Acid ◽  
Small Molecules ◽  
Crystal Structures ◽  
Inclusion Compounds ◽  
X Ray Diffraction ◽  
X Ray ◽  
Counter Ions ◽  
Proton Donors ◽  
The Difference ◽  
Host Lattices

Two novel inclusion compounds of 4,4′-sulfonyldibenzoate anions and tetrapropylammonium cations with different ancillary molecules of water and boric acid, namely bis(tetrapropylammonium) 4,4′-sulfonyldibenzoate dihydrate, 2C12H28N+·C14H8O6S2−·H2O (1), and bis(tetrapropylammonium) 4,4′-sulfonyldibenzoate bis(boric acid), 2C12H28N+·C14H8O6S2−·2H3BO3 (2), were prepared and characterized using single-crystal X-ray diffraction. In the two salts, the host 4,4′-sulfonyldibenzoic acid molecules, which are converted to the corresponding anions under basic conditions, can be regarded as proton acceptors which link different proton donors of the ancillary molecules of water or boric acid. In this way, an isolated hydrogen-bonded tetramer is constructed in salt 1 and a ribbon is constructed in salt 2. The tetramers and ribbons are then packed in a repeating manner to generate various host frameworks, and the tetrapropylammonium guest counter-ions are contained in the cavities of the host lattices to give the final stable crystal structures. In these two salts, although the host anion and guest cation are the same, the difference in the ancillary small molecules results in different structures, indicating the significance of ancillary molecules in the formation of crystal structures.

Statistical analysis of noncovalent interactions of anion groups in crystal structures. I. Hydrogen bonding of sulfate anions

1996 ◽  
Vol 52 (4) ◽  
pp. 677-684 ◽  
Author(s):  
L. Chertanova ◽  
C. Pascard
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Small Molecules ◽  
Crystal Structures ◽  
Noncovalent Interactions ◽  
Data Set ◽  
Hydrogen Bond Acceptor ◽  
Covalently Bonded ◽  
Different Types

The hydrogen-bond acceptor characteristics of sulfate dianions are analyzed in crystal structures of small molecules. For 85 anions, neither coordinated to metal ions nor covalently bonded, 697 hydrogen bonds are faund. Of these, 266 (38%) are the O...H—O type and 431 (62%) are the O...H—N type, proportions that correspond well to the stoichiometry of the compounds studied and indicate no preference for a particular donor. The analysis of the data set, after classifying the hydrogen bonds according to the different types of donors, shows that O...H—O bonds are more linear than O...H—N. The anion oxygen–acceptor function is characterized by multiple hydrogen bonding. Only in 56 cases does a sulfate oxygen participate in a single hydrogen bond. In most cases every sulfate oxygen is coordinated by two (187 cases) or three (89 cases) hydrogen bonds. For three H donors, the preferred coordination geometry of the sulfate oxygen is pyramidal. The most frequent coordination around a sulfate dianion is with eight to ten H donors. Thus, sulfate dianions can play a significant cohesive role in molecular aggregation.

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